1-ethyl-N-(furan-2-ylmethyl)-N-methyl-5-[(2-methylpropyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 568733
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC(C)C)C(=O)N(Cc1occc1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC(C)C)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C20H30N4O2/c1-5-24-18-9-8-15(21-12-14(2)3)11-17(18)19(22-24)20(25)23(4)13-16-7-6-10-26-16/h6-7,10,14-15,21H,5,8-9,11-13H2,1-4H3
• InChIKey: WXMLFCFTXUVBCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-(furan-2-ylmethyl)-N-methyl-5-[(2-methylpropyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 1-ethyl-N-(furan-2-ylmethyl)-N-methyl-5-[(2-methylpropyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-ethyl-N-(2-furylmethyl)-5-(isobutylamino)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.59457695
• LogD (pH = 7.4): 0.08229118
• Log P: 2.6261075
• Molar Refractivity: 114.5728 cm^3
• Polarizability: 39.09727 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.0
• LOG S: -4.01
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 5